{[2-(Trifluoromethyl)quinolin-4-yl]thio}acetic acid

• Catalog: OFC874783752
• CAS: 874783-75-2
• Category: Fluorinated Quinolines
• Synonyms: 2-{[2-(trifluoromethyl)-4-quinolyl]thio}acetic acid
• MDL Number: MFCD00209244

• IUPAC Name: 2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylacetic acid
• InChI: InChI=1S/C12H8F3NO2S/c13-12(14,15)10-5-9(19-6-11(17)18)7-3-1-2-4-8(7)16-10/h1-5H,6H2,(H,17,18)
• InChI Key: KKPAGPMPNDMIHP-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)O

• Molecular Formula: C12H8F3NO2S
• Molecular Weight: 287.26

• XLogP3-AA: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 287.02278416 g/mol
• Monoisotopic Mass: 287.02278416 g/mol
• Topological Polar Surface Area: 75.5Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337